MMsINC Database Search


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MMsINC code: MMs01797908

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1nc(Oc2ccc(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H14Cl2N2O/c1-13-6-9-15(10-7-13)26-21-17-4-2-3-5-19(17)24-20(25-21)16-11-8-14(22)12-18(16)23/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.806 kcal/mol

Physical Properties
Molecular Weight: 381.262 g/mol	logS: -8.85655	SlogP: 6.70432	Reactive groups: 0

Topological Properties
Globularity: 0.0559478	Sterimol/B1: 3.41042	Sterimol/B2: 3.72536	Sterimol/B3: 4.82273
Sterimol/B4: 9.49399	Sterimol/L: 15.0762

Surface and Volume Properties
Accessible surface: 605.11	Positive charged surface: 281.859	Negative charged surface: 313.421	Volume: 340.25
Hydrophobic surface: 579.653	Hydrophilic surface: 25.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.